PM7 Accuracy

phenyl cyanide    518 Phenyl cyanide

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    #  Species Formula
   508 AnilineC6H7N
   509 2,5-Dimethyl-1H-pyrroleC6H9N
   510 CyclopentanecarbonitrileC6H9N
   511 2-MethylpiperidineC6H13N
   512 CyclohexamethylenimineC6H13N
   513 CyclohexanamineC6H13N
   514 Di-n-propylamineC6H15N
   515 DiiospropylamineC6H15N
   516 TriethylamineC6H15N
   517 Trimethylborane-TrimethylamineH18BC6N
   518 Phenyl cyanide C7H5N
   519 1-CyclohexenecarbonitrileC7H9N
   520 2,6-DimethylpyridineC7H9N
   521 2-CyclohexenecarbonitrileC7H9N
   522 BenzylamineC7H9N
   523 m-ToluidineC7H9N
   524 N-MethylanilineC7H9N
   525 o-ToluidineC7H9N
   526 p-ToluidineC7H9N
   527 CyanocyclohexaneC7H11N
   528 CyclohexanecarbonitrileC7H11N


DHf: 51.5 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
I.P.: 9.7 eV,     REF: R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
  
 PM7
Phenyl cyanide
 H=51.5 HR=C&P1970 I=9.7 IR=LLNBS82
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.39232212  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.39449833  1  120.1032753  1    0.0000000  0     2     1     0
  C     1.39473569  1  120.2412906  1    0.0080673  1     3     2     1
  C     1.39216582  1  120.1157080  1    0.0053519  1     4     3     2
  C     1.39916852  1  119.4986009  1   -0.0033574  1     5     4     3
  H     1.08973695  1  119.8962325  1  179.9997814  1     3     2     1
  H     1.08952781  1  119.9755642  1 -179.9998861  1     4     3     2
  H     1.09027082  1  120.4185757  1  179.9997862  1     5     4     3
  C     1.42136601  1  119.6907084  1  179.9935425  1     6     5     4
  N     1.15752799  1  179.9684137  1   14.1845897  1    10     6     5
  H     1.09026527  1  120.1567400  1 -179.9998681  1     1     6     5
  H     1.08948396  1  119.8576279  1  179.9988147  1     2     1     6